2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide;N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;1,3,5-trimethylpyrrole-2-carboxylic acid

C75H84F6N8O14 — CID 159117441

About 2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide;N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;1,3,5-trimethylpyrrole-2-carboxylic acid

2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide;N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;1,3,5-trimethylpyrrole-2-carboxylic acid (PubChem CID 159117441) has the molecular formula C75H84F6N8O14 and a molecular weight of 1435.53 g/mol. Its IUPAC name is 2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide;N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;1,3,5-trimethylpyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide;N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;1,3,5-trimethylpyrrole-2-carboxylic acid
• PubChem CID: 159117441
• Molecular Formula: C75H84F6N8O14
• Molecular Weight: 1435.53 g/mol
• Exact Mass: 1434.60
• IUPAC Name: 2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide;N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;1,3,5-trimethylpyrrole-2-carboxylic acid
• SMILES: CC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C.CCOC(=O)C1=C(C)C=C(C)C1.CCOC(=O)c1c(C)cc(C)n1C.Cc1c(C(=O)C(=O)O)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.Cc1cc(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.Cc1cc(C)n(C)c1C(=O)O
• InChI: InChI=1S/C17H16F2N2O3.C16H14F2N2O4.C14H14F2N2O.C10H15NO2.C10H14O2.C8H11NO2/c1-8-14(16(23)10(3)22)9(2)21(4)15(8)17(24)20-11-5-6-12(18)13(19)7-11;1-7-12(14(21)16(23)24)8(2)20(3)13(7)15(22)19-9-4-5-10(17)11(18)6-9;1-8-6-9(2)18(3)13(8)14(19)17-10-4-5-11(15)12(16)7-10;1-5-13-10(12)9-7(2)6-8(3)11(9)4;1-4-12-10(11)9-6-7(2)5-8(9)3;1-5-4-6(2)9(3)7(5)8(10)11/h5-7H,1-4H3,(H,20,24);4-6H,1-3H3,(H,19,22)(H,23,24);4-7H,1-3H3,(H,17,19);6H,5H2,1-4H3;5H,4,6H2,1-3H3;4H,1-3H3,(H,10,11)
• InChIKey: KFGNFFMUXPKWJZ-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 290.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.53
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide;N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;1,3,5-trimethylpyrrole-2-carboxylic acid?

The IUPAC name of 2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide;N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;1,3,5-trimethylpyrrole-2-carboxylic acid (CID 159117441) is 2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide;N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;1,3,5-trimethylpyrrole-2-carboxylic acid.

What is the SMILES notation for 2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide;N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;1,3,5-trimethylpyrrole-2-carboxylic acid?

The canonical SMILES for 2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide;N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;1,3,5-trimethylpyrrole-2-carboxylic acid is CC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C.CCOC(=O)C1=C(C)C=C(C)C1.CCOC(=O)c1c(C)cc(C)n1C.Cc1c(C(=O)C(=O)O)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.Cc1cc(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.Cc1cc(C)n(C)c1C(=O)O.

What is the InChIKey of 2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide;N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;1,3,5-trimethylpyrrole-2-carboxylic acid?

The InChIKey is KFGNFFMUXPKWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3.C16H14F2N2O4.C14H14F2N2O.C10H15NO2.C10H14O2.C8H11NO2/c1-8-14(16(23)10(3)22)9(2)21(4)15(8)17(24)20-11-5-6-12(18)13(19)7-11;1-7-12(14(21)16(23)24)8(2)20(3)13(7)15(22)19-9-4-5-10(17)11(18)6-9;1-8-6-9(2)18(3)13(8)14(19)17-10-4-5-11(15)12(16)7-10;1-5-13-10(12)9-7(2)6-8(3)11(9)4;1-4-12-10(11)9-6-7(2)5-8(9)3;1-5-4-6(2)9(3)7(5)8(10)11/h5-7H,1-4H3,(H,20,24);4-6H,1-3H3,(H,19,22)(H,23,24);4-7H,1-3H3,(H,17,19);6H,5H2,1-4H3;5H,4,6H2,1-3H3;4H,1-3H3,(H,10,11).

What are the key properties of 2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide;N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;1,3,5-trimethylpyrrole-2-carboxylic acid?

2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide;N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;1,3,5-trimethylpyrrole-2-carboxylic acid has a molecular weight of 1435.53 g/mol, XLogP of 13.93, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide;N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;1,3,5-trimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 159117441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).